Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 3 of 3 for “"Quantum mechanical/molecular mechanical (QM/MM)"”.
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Computational studies of the self-cleavage mechanism in the glmS ribozyme
… Computational approaches including classical molecular dynamics (MD), quantum mechanical/molecular mechanical (QM/MM) calculations, and free energy simulations were employed to study the cleavage mechanisms and explain experimental observations such as the thio effects and metal ion rescue …
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The design and development of GPU accelerated algorithms for ab initio integrals and integral derivatives illustrated on ab initio quantum and hybrid QM/MM dynamics
… Units (GPUs) are highly parallel, programmable accelerators boasting high peak floating point performance. Over the last couple of years the use of GPUs for general purpose computing have revolutionized quantum chemistry. The computational bottleneck in an ab-initio quantum method is the …
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Computational studies of the structure, dynamics, and catalysis of the hepatitis delta virus ribozyme
… a variety of computational approaches. Classical molecular dynamics (MD) simulations and non-linear Poisson-Boltzmann (NLPB) calculations were utilized to study the metal binding characteristics of the reverse G•U wobble close to the active site of the ribozyme. These studies revealed that the …